N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine

C17H20F3N3OS — CID 174271468

IUPACN-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILESCOc1cccc(C)c1-n1cc(C=NSC(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C17H20F3N3OS/c1-11-7-6-8-13(24-5)14(11)23-10-12(9-21-25-16(2,3)4)15(22-23)17(18,19)20/h6-10H,1-5H3
InChIKeyVUFNMHVVEGXAKB-UHFFFAOYSA-N
MW371.43 g/mol
LogP5.07
Rot. Bonds4

About N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine

N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine (PubChem CID 174271468) has the molecular formula C17H20F3N3OS and a molecular weight of 371.43 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine
PubChem CID174271468
Molecular FormulaC17H20F3N3OS
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC NameN-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILESCOc1cccc(C)c1-n1cc(C=NSC(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C17H20F3N3OS/c1-11-7-6-8-13(24-5)14(11)23-10-12(9-21-25-16(2,3)4)15(22-23)17(18,19)20/h6-10H,1-5H3
InChIKeyVUFNMHVVEGXAKB-UHFFFAOYSA-N
XLogP5.07
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The IUPAC name of N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine (CID 174271468) is N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine.
What is the SMILES notation for N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The canonical SMILES for N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine is COc1cccc(C)c1-n1cc(C=NSC(C)(C)C)c(C(F)(F)F)n1.
What is the InChIKey of N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The InChIKey is VUFNMHVVEGXAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3OS/c1-11-7-6-8-13(24-5)14(11)23-10-12(9-21-25-16(2,3)4)15(22-23)17(18,19)20/h6-10H,1-5H3.
What are the key properties of N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine has a molecular weight of 371.43 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-[1-(2-methoxy-6-methylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methanimine is sourced from PubChem (CID 174271468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).